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Patent code US10172864

Compile Data Set for Download or QSAR

Found 1070 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
IDH1 R132H


(Homo sapiens (human))
BDBM280069
PNG
(US10028961, Compound 222 | US10172864, Compound 22...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCN(C2)c2ccccn2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C23H23F5N8/c24-22(25)9-7-14(12-22)30-20-33-19(16-4-3-5-17(32-16)23(26,27)28)34-21(35-20)31-15-8-11-36(13-15)18-6-1-2-10-29-18/h1-6,10,14-15H,7-9,11-13H2,(H2,30,31,33,34,35)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280071
PNG
(US10028961, Compound 224 | US10172864, Compound 22...)
Show SMILES FC(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C21H24F6N6/c22-16(23)14-2-1-3-15(30-14)17-31-18(28-12-4-8-20(24,25)9-5-12)33-19(32-17)29-13-6-10-21(26,27)11-7-13/h1-3,12-13,16H,4-11H2,(H2,28,29,31,32,33)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280078
PNG
(US10028961, Compound 231 | US10172864, Compound 23...)
Show SMILES CC(C)(CC#N)Nc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C21H19F5N8/c1-19(2,8-9-27)34-18-32-16(13-5-4-6-14(30-13)21(24,25)26)31-17(33-18)29-12-7-10-28-15(11-12)20(3,22)23/h4-7,10-11H,8H2,1-3H3,(H2,28,29,31,32,33,34)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280083
PNG
(US10028961, Compound 236 | US10172864, Compound 23...)
Show SMILES CC(C)(O)CNc1nc(Nc2cc(F)cc(Cl)c2)nc(n1)-c1cccc(n1)C(C)(F)F
Show InChI InChI=1S/C20H20ClF3N6O/c1-19(2,31)10-25-17-28-16(14-5-4-6-15(27-14)20(3,23)24)29-18(30-17)26-13-8-11(21)7-12(22)9-13/h4-9,31H,10H2,1-3H3,(H2,25,26,28,29,30)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280091
PNG
(US10028961, Compound 244 | US10172864, Compound 24...)
Show SMILES CC(C)(O)CNc1nc(Nc2cc(F)cc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C20H17F4N7O/c1-19(2,32)10-26-17-29-16(14-4-3-5-15(28-14)20(22,23)24)30-18(31-17)27-13-7-11(9-25)6-12(21)8-13/h3-8,32H,10H2,1-2H3,(H2,26,27,29,30,31)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280136
PNG
(US10028961, Compound 289 | US10172864, Compound 28...)
Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1nccc(n1)C(F)(F)F
Show InChI InChI=1S/C19H19F5N8/c1-17(2,3)32-16-30-14(13-26-8-6-11(28-13)19(22,23)24)29-15(31-16)27-10-5-7-25-12(9-10)18(4,20)21/h5-9H,1-4H3,(H2,25,27,29,30,31,32)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280194
PNG
(US10028961, Compound 352 | US10172864, Compound 35...)
Show SMILES C[C@@H](Nc1nc(Nc2ccnc(c2)C2(CC2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H16F6N8/c1-11(20(22,23)24)30-17-33-16(13-3-2-4-14(32-13)21(25,26)27)34-18(35-17)31-12-5-8-29-15(9-12)19(10-28)6-7-19/h2-5,8-9,11H,6-7H2,1H3,(H2,29,30,31,33,34,35)/t11-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280207
PNG
(US10028961, Compound 365 | US10172864, Compound 36...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NCC2CC2(F)F)nc(Nc2ccnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C19H13F8N7/c20-17(21)7-9(17)8-29-15-32-14(11-2-1-3-12(31-11)18(22,23)24)33-16(34-15)30-10-4-5-28-13(6-10)19(25,26)27/h1-6,9H,7-8H2,(H2,28,29,30,32,33,34)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280209
PNG
(US10028961, Compound 367 | US10172864, Compound 36...)
Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(n2)-c2cncc(n2)C(F)(F)F)c1
Show InChI InChI=1S/C20H16F7N7/c21-10-5-11(22)7-13(6-10)30-18-33-16(14-8-28-9-15(31-14)20(25,26)27)32-17(34-18)29-12-1-3-19(23,24)4-2-12/h5-9,12H,1-4H2,(H2,29,30,32,33,34)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280218
PNG
(US10028961, Compound 376 | US10172864, Compound 37...)
Show SMILES FC(F)(F)c1ccnc(n1)-c1nc(N[C@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1
Show InChI InChI=1S/C22H18F5N9/c23-21(24)4-1-13(10-21)32-19-35-17(16-30-8-3-14(33-16)22(25,26)27)34-18(36-19)31-12-2-7-29-15(9-12)20(11-28)5-6-20/h2-3,7-9,13H,1,4-6,10H2,(H2,29,31,32,34,35,36)/t13-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM316420
PNG
(US10172864, Compound 377)
Show SMILES C[C@@H](Nc1nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])nc(n1)-c1cncc(n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H15F6N9/c1-10(19(21,22)23)30-16-33-15(12-8-28-9-14(32-12)20(24,25)26)34-17(35-16)31-11-3-6-29-13(7-11)18(27-2)4-5-18/h3,6-10H,4-5H2,1H3,(H2,29,30,31,33,34,35)/t10-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280226
PNG
(US10028961, Compound 384 | US10172864, Compound 38...)
Show SMILES CC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1
Show InChI InChI=1S/C24H22F4N8/c1-22(25,26)17-4-2-3-16(33-17)19-34-20(36-21(35-19)32-15-5-7-24(27,28)12-15)31-14-6-10-30-18(11-14)23(13-29)8-9-23/h2-4,6,10-11,15H,5,7-9,12H2,1H3,(H2,30,31,32,34,35,36)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280227
PNG
(US10028961, Compound 385 | US10172864, Compound 38...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(NC2CC3(C2)CC(F)(F)C3)nc(Nc2ccnc(c2)C2(CC2)C#N)n1
Show InChI InChI=1S/C24H20F5N9/c25-23(26)10-21(11-23)6-14(7-21)34-20-37-18(15-8-31-9-17(35-15)24(27,28)29)36-19(38-20)33-13-1-4-32-16(5-13)22(12-30)2-3-22/h1,4-5,8-9,14H,2-3,6-7,10-11H2,(H2,32,33,34,36,37,38)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280228
PNG
(US10028961, Compound 386 | US10172864, Compound 38...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)-c1cncc(n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C14H12F9N7/c1-5(12(15,16)17)25-10-28-9(7-3-24-4-8(27-7)14(21,22)23)29-11(30-10)26-6(2)13(18,19)20/h3-6H,1-2H3,(H2,25,26,28,29,30)/t5-,6-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280235
PNG
(US10028961, Compound 393 | US10172864, Compound 39...)
Show SMILES FC(F)(F)c1ccn(n1)-c1nc(N[C@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C18H14F8N8/c19-16(20)4-1-10(8-16)29-14-30-13(28-9-2-5-27-12(7-9)18(24,25)26)31-15(32-14)34-6-3-11(33-34)17(21,22)23/h2-3,5-7,10H,1,4,8H2,(H2,27,28,29,30,31,32)/t10-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM316443
PNG
(US10172864, Compound 401)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(NC2CC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1
Show InChI InChI=1S/C21H16F5N9/c1-27-19(3-4-19)14-6-11(2-5-29-14)30-17-33-16(13-9-28-10-15(32-13)21(24,25)26)34-18(35-17)31-12-7-20(22,23)8-12/h2,5-6,9-10,12H,3-4,7-8H2,(H2,29,30,31,33,34,35)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280249
PNG
(US10028961, Compound 408 | US10172864, Compound 40...)
Show SMILES FC(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C18H19F6N7/c19-13(20)11-7-25-8-12(28-11)14-29-15(26-9-1-3-17(21,22)5-9)31-16(30-14)27-10-2-4-18(23,24)6-10/h7-10,13H,1-6H2,(H2,26,27,29,30,31)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280255
PNG
(US10028961, Compound 414 | US10172864, Compound 41...)
Show SMILES C[C@@H](Nc1cc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C20H24F3N5/c1-11(13-6-7-13)24-17-10-18(25-12(2)14-8-9-14)28-19(27-17)15-4-3-5-16(26-15)20(21,22)23/h3-5,10-14H,6-9H2,1-2H3,(H2,24,25,27,28)/t11-,12-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM279957
PNG
(US10028961, Compound 110 | US10172864, Compound 11...)
Show SMILES CCC(Nc1nc(NC(CC)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1
Show InChI InChI=1S/C20H27ClN6/c1-3-14(12-8-9-12)23-19-25-18(16-6-5-7-17(21)22-16)26-20(27-19)24-15(4-2)13-10-11-13/h5-7,12-15H,3-4,8-11H2,1-2H3,(H2,23,24,25,26,27)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme and cofactor, the...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM279963
PNG
(US10028961, Compound 116 | US10172864, Compound 11...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C19H14F8N8/c20-17(21)3-1-10(6-17)31-16-34-14(11-7-28-8-13(32-11)19(25,26)27)33-15(35-16)30-9-2-4-29-12(5-9)18(22,23)24/h2,4-5,7-8,10H,1,3,6H2,(H2,29,30,31,33,34,35)/t10-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50 final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM279977
PNG
(US10028961, Compound 130 | US10172864, Compound 13...)
Show SMILES CC(Nc1nc(NC(C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50 final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM279983
PNG
(US10028961, Compound 136 | US10172864, Compound 13...)
Show SMILES C[C@@H](Nc1nc(N[C@@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7+
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50 final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM279993
PNG
(US10028961, Compound 146 | US10172864, Compound 14...)
Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C17H18F7N7/c18-15(19)4-1-9(7-15)25-12-27-13(26-10-2-5-16(20,21)8-10)29-14(28-12)31-6-3-11(30-31)17(22,23)24/h3,6,9-10H,1-2,4-5,7-8H2,(H2,25,26,27,28,29)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50 final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280001
PNG
(US10028961, Compound 154 | US10172864, Compound 15...)
Show SMILES Fc1cc(Nc2nc(NC3CC(F)(F)C3)nc(n2)-c2cccc(n2)C(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C20H13F6N7/c21-11-4-10(9-27)5-12(6-11)28-17-31-16(14-2-1-3-15(30-14)20(24,25)26)32-18(33-17)29-13-7-19(22,23)8-13/h1-6,13H,7-8H2,(H2,28,29,31,32,33)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50 final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279884
PNG
(US10028961, Compound 31 | US10172864, Compound 31)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C19H19F7N6/c20-17(21)6-4-10(8-17)27-15-30-14(12-2-1-3-13(29-12)19(24,25)26)31-16(32-15)28-11-5-7-18(22,23)9-11/h1-3,10-11H,4-9H2,(H2,27,28,30,31,32)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50 final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM279884
PNG
(US10028961, Compound 31 | US10172864, Compound 31)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C19H19F7N6/c20-17(21)6-4-10(8-17)27-15-30-14(12-2-1-3-13(29-12)19(24,25)26)31-16(32-15)28-11-5-7-18(22,23)9-11/h1-3,10-11H,4-9H2,(H2,27,28,30,31,32)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM279889
PNG
(US10028961, Compound 36 | US10172864, Compound 36)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CC3CC3C2)nc(NC2CC3CC3C2)n1
Show InChI InChI=1S/C21H23F3N6/c22-21(23,24)17-3-1-2-16(27-17)18-28-19(25-14-6-10-4-11(10)7-14)30-20(29-18)26-15-8-12-5-13(12)9-15/h1-3,10-15H,4-9H2,(H2,25,26,28,29,30)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM279898
PNG
(US10028961, Compound 45 | US10172864, Compound 45)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1
Show InChI InChI=1S/C18H23ClN6/c1-10(12-6-7-12)20-17-23-16(14-4-3-5-15(19)22-14)24-18(25-17)21-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,20,21,23,24,25)/t10-,11-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50 final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM279947
PNG
(US10028961, Compound 100 | US10172864, Compound 10...)
Show SMILES C[C@@H](Nc1nc(NC(C(F)(F)F)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C14H10ClF9N6/c1-5(12(16,17)18)25-10-27-8(6-3-2-4-7(15)26-6)28-11(30-10)29-9(13(19,20)21)14(22,23)24/h2-5,9H,1H3,(H2,25,27,28,29,30)/t5-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM279948
PNG
(US10028961, Compound 101 | US10172864, Compound 10...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280201
PNG
(US10028961, Compound 359 | US10172864, Compound 35...)
Show SMILES C[C@@H](Nc1nc(Nc2ccnc(c2)-c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H17F6N7/c1-13(22(24,25)26)31-20-34-19(16-8-5-9-18(33-16)23(27,28)29)35-21(36-20)32-15-10-11-30-17(12-15)14-6-3-2-4-7-14/h2-13H,1H3,(H2,30,31,32,34,35,36)/t13-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280208
PNG
(US10028961, Compound 366 | US10172864, Compound 36...)
Show SMILES CC(F)(F)c1cncc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C17H17F6N7/c1-15(18,19)11-7-24-6-10(27-11)12-28-13(25-8-2-16(20,21)3-8)30-14(29-12)26-9-4-17(22,23)5-9/h6-9H,2-5H2,1H3,(H2,25,26,28,29,30)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280213
PNG
(US10028961, Compound 371 | US10172864, Compound 37...)
Show SMILES C[C@@H](Nc1nc(Nc2ccnc(c2)-c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H16F7N7/c1-12(22(25,26)27)32-20-35-19(16-3-2-4-18(34-16)23(28,29)30)36-21(37-20)33-15-9-10-31-17(11-15)13-5-7-14(24)8-6-13/h2-12H,1H3,(H2,31,32,33,35,36,37)/t12-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM279952
PNG
(US10028961, Compound 105 | US10172864, Compound 10...)
Show SMILES CC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C20H22F6N6/c1-18(21,22)14-4-2-3-13(29-14)15-30-16(27-11-5-7-19(23,24)9-11)32-17(31-15)28-12-6-8-20(25,26)10-12/h2-4,11-12H,5-10H2,1H3,(H2,27,28,30,31,32)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM279954
PNG
(US10028961, Compound 107 | US10172864, Compound 10...)
Show SMILES CC(Nc1nc(Nc2cc(F)cc(F)c2)nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H11F8N7/c1-7(15(19,20)21)25-12-27-13(26-10-5-8(17)4-9(18)6-10)29-14(28-12)31-3-2-11(30-31)16(22,23)24/h2-7H,1H3,(H2,25,26,27,28,29)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM279959
PNG
(US10028961, Compound 112 | US10172864, Compound 11...)
Show SMILES Fc1cc(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-n2ccc(n2)C(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C19H14F6N8/c20-11-5-10(9-26)6-13(7-11)28-16-29-15(27-12-1-3-18(21,22)8-12)30-17(31-16)33-4-2-14(32-33)19(23,24)25/h2,4-7,12H,1,3,8H2,(H2,27,28,29,30,31)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280233
PNG
(US10028961, Compound 391 | US10172864, Compound 39...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(N[C@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C19H14F8N8/c20-17(21)3-1-10(6-17)31-16-34-14(11-7-28-8-13(32-11)19(25,26)27)33-15(35-16)30-9-2-4-29-12(5-9)18(22,23)24/h2,4-5,7-8,10H,1,3,6H2,(H2,29,30,31,33,34,35)/t10-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280237
PNG
(US10028961, Compound 395 | US10172864, Compound 39...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C20H21F7N6/c21-18(22)7-4-11(5-8-18)28-16-31-15(13-2-1-3-14(30-13)20(25,26)27)32-17(33-16)29-12-6-9-19(23,24)10-12/h1-3,11-12H,4-10H2,(H2,28,29,31,32,33)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM279973
PNG
(US10028961, Compound 126 | US10172864, Compound 12...)
Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C15H14F7N7/c16-13(17)3-7(4-13)23-10-25-11(24-8-5-14(18,19)6-8)27-12(26-10)29-2-1-9(28-29)15(20,21)22/h1-2,7-8H,3-6H2,(H2,23,24,25,26,27)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM279980
PNG
(US10028961, Compound 133 | US10172864, Compound 13...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(N[C@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1
Show InChI InChI=1S/C23H19F5N8/c24-22(25)6-4-14(11-22)32-20-35-18(15-2-1-3-16(33-15)23(26,27)28)34-19(36-20)31-13-5-9-30-17(10-13)21(12-29)7-8-21/h1-3,5,9-10,14H,4,6-8,11H2,(H2,30,31,32,34,35,36)/t14-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM279981
PNG
(US10028961, Compound 134 | US10172864, Compound 13...)
Show SMILES CC(Nc1nc(Nc2ccnc(c2)C2(CC2)C#N)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C20H16ClF3N8/c1-11(20(22,23)24)27-17-30-16(13-3-2-4-15(21)29-13)31-18(32-17)28-12-5-8-26-14(9-12)19(10-25)6-7-19/h2-5,8-9,11H,6-7H2,1H3,(H2,26,27,28,30,31,32)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM279988
PNG
(US10028961, Compound 141 | US10172864, Compound 14...)
Show SMILES CC(Nc1nc(NC(C)C(F)(F)F)nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C13H12F9N7/c1-5(11(14,15)16)23-8-25-9(24-6(2)12(17,18)19)27-10(26-8)29-4-3-7(28-29)13(20,21)22/h3-6H,1-2H3,(H2,23,24,25,26,27)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280001
PNG
(US10028961, Compound 154 | US10172864, Compound 15...)
Show SMILES Fc1cc(Nc2nc(NC3CC(F)(F)C3)nc(n2)-c2cccc(n2)C(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C20H13F6N7/c21-11-4-10(9-27)5-12(6-11)28-17-31-16(14-2-1-3-15(30-14)20(24,25)26)32-18(33-17)29-13-7-19(22,23)8-13/h1-6,13H,7-8H2,(H2,28,29,31,32,33)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280005
PNG
(US10028961, Compound 158 | US10172864, Compound 15...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(N[C@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C20H15F8N7/c21-18(22)6-4-11(9-18)31-17-34-15(12-2-1-3-13(32-12)19(23,24)25)33-16(35-17)30-10-5-7-29-14(8-10)20(26,27)28/h1-3,5,7-8,11H,4,6,9H2,(H2,29,30,31,33,34,35)/t11-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280007
PNG
(US10028961, Compound 160 | US10172864, Compound 16...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C20H22F7N7/c21-18(22)5-1-11(2-6-18)29-16-32-15(13-9-28-10-14(31-13)20(25,26)27)33-17(34-16)30-12-3-7-19(23,24)8-4-12/h9-12H,1-8H2,(H2,29,30,32,33,34)
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US Patent
n/an/a<50n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280010
PNG
(US10028961, Compound 163 | US10172864, Compound 16...)
Show SMILES CC(F)(F)c1cc(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-c2cccc(n2)C(F)(F)F)ccn1
Show InChI InChI=1S/C21H18F7N7/c1-19(22,23)15-9-11(6-8-29-15)30-17-33-16(13-3-2-4-14(32-13)21(26,27)28)34-18(35-17)31-12-5-7-20(24,25)10-12/h2-4,6,8-9,12H,5,7,10H2,1H3,(H2,29,30,31,33,34,35)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280011
PNG
(US10028961, Compound 164 | US10172864, Compound 16...)
Show SMILES Fc1cc(Nc2nc(NC3CCC(F)(F)CC3)nc(n2)-c2cccc(n2)C(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C22H17F6N7/c23-13-8-12(11-29)9-15(10-13)31-20-34-18(16-2-1-3-17(32-16)22(26,27)28)33-19(35-20)30-14-4-6-21(24,25)7-5-14/h1-3,8-10,14H,4-7H2,(H2,30,31,33,34,35)
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n/an/a<50n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280011
PNG
(US10028961, Compound 164 | US10172864, Compound 16...)
Show SMILES Fc1cc(Nc2nc(NC3CCC(F)(F)CC3)nc(n2)-c2cccc(n2)C(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C22H17F6N7/c23-13-8-12(11-29)9-15(10-13)31-20-34-18(16-2-1-3-17(32-16)22(26,27)28)33-19(35-20)30-14-4-6-21(24,25)7-5-14/h1-3,8-10,14H,4-7H2,(H2,30,31,33,34,35)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280015
PNG
(US10028961, Compound 168 | US10172864, Compound 16...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1
Show InChI InChI=1S/C22H17F5N8/c1-28-20(6-7-20)16-9-12(5-8-29-16)30-18-33-17(14-3-2-4-15(32-14)22(25,26)27)34-19(35-18)31-13-10-21(23,24)11-13/h2-5,8-9,13H,6-7,10-11H2,(H2,29,30,31,33,34,35)
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n/an/a<50n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280023
PNG
(US10028961, Compound 176 | US10172864, Compound 17...)
Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C19H22F7N7/c20-17(21)6-1-11(2-7-17)27-14-29-15(28-12-3-8-18(22,23)9-4-12)31-16(30-14)33-10-5-13(32-33)19(24,25)26/h5,10-12H,1-4,6-9H2,(H2,27,28,29,30,31)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%